CAS RN: 102253-41-8
Octadecanoic acid, 2,2-diMethylpropyl ester
- Product code: SSC-003537
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
102253-41-8 / 2,2-dimethylpropyl octadecanoate
Octadecanoic acid, 2,2-dimethylpropyl ester | DTXSID20278668 | RefChem:366702
Basic Information
CAS
102253-41-8
Multi CAS
No
Molecular Formula
C23H46O2
Molecular Weight
354.600000
Exact Mass
354.349781
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(C)(C)C
InChI
InChI=1S/C23H46O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24)25-21-23(2,3)4/h5-21H2,1-4H3
InChIKey
KKIJZWOPMWEAIV-UHFFFAOYSA-N
Synonyms
Octadecanoic acid, 2,2-dimethylpropyl ester
DTXSID20278668
RefChem:366702
DTXCID90229824
neopentyl stearate
Computed Properties
Structural Parameters
Heavy atom count
25
Fraction Csp3
0.96
Rotatable bonds
17
H-bond acceptors
2
Molar refractivity
109.96
TPSA
26.3
LogP / Solubility
WLOGP
7.84
MLOGP
6.92
XLogP3
10.3
Consensus LogP
8.35
Log S (ESOL)
-5.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.51
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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